Hexyl Isothiocyanate Details
: IUPAC Name
1-isothiocyanatohexane
:Chemical Class
:CAS Registry Number
4404-45-9
:Description
:Fragrance Type
grass
Physical and Chemical properties
| PUBCHEM ID | 78120 |
| Molecular Weight (mg/mol) | 143.25 |
| Molecular Formula | C7H13NS |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 1-isothiocyanatohexane |
| Canonical SMILES | CCCCCCN=C=S |
| PUBCHEM IUPAC INCHIKEY | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.106 |
Absorption and Metabolism information
| XLOGP3 AA | 3.9 |
| CACTVS TPSA | 44.4 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.253 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.595462 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 4404-45-9 | |||||
| 2 | 4404-45-9 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4404-45-9 | Hexyl Isothiocyanate |
Compound Image
2D Structure
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